CID 2773339

3-bromo-5-fluorobenzoic acid

Structural Information

Molecular Formula
C7H4BrFO2
SMILES
C1=C(C=C(C=C1F)Br)C(=O)O
InChI
InChI=1S/C7H4BrFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
KLSLJMGWUPAQGZ-UHFFFAOYSA-N
Compound name
3-bromo-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

509
Patents

217.93787 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.945146 134.1
[M+Na]+ 240.927088 146.7
[M-H]- 216.930594 138.5
[M+NH4]+ 235.971693 155.7
[M+K]+ 256.901028 135.7
[M+H-H2O]+ 200.935130 134.1
[M+HCOO]- 262.936071 153.9
[M+CH3COO]- 276.951721 182.2
[M+Na-2H]- 238.912536 140.6
[M]+ 217.93732142 151.1
[M]- 217.93841858 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe